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All results from a given calculation for NO2 (Nitrogen dioxide)

using model chemistry: ROMP2/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at ROMP2/TZVP
 hartrees
Energy at 0K-204.685299
Energy at 298.15K-204.686345
HF Energy-204.085921
Nuclear repulsion energy64.283610
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at ROMP2/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1312 1312        
2 A1 764 764        
3 B2 1842 1842        

Unscaled Zero Point Vibrational Energy (zpe) 1958.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1958.8 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at ROMP2/TZVP
ABC
7.26536 0.43001 0.40598

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.340
O2 0.000 1.107 -0.149
O3 0.000 -1.107 -0.149

Atom - Atom Distances (Å)
  N1 O2 O3
N11.20981.2098
O21.20982.2140
O31.20982.2140

picture of Nitrogen dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 N1 O3 132.414
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.373      
2 O -0.187      
3 O -0.187      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 31.042
(<r2>)1/2 5.572